N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide

• ChemBase编号: 220067
• 分子式: C28H24N2O5
• 平均质量: 468.50056
• 单一同位素质量: 468.16852188
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)NCCc1c3c([nH]c1)ccc(c3)OC)cc2)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)COc1ccc3c(c1)occ(c3=O)c1ccccc1)c[nH]2
• InChI: InChI=1S/C28H24N2O5/c1-33-20-8-10-25-23(13-20)19(15-30-25)11-12-29-27(31)17-34-21-7-9-22-26(14-21)35-16-24(28(22)32)18-5-3-2-4-6-18/h2-10,13-16,30H,11-12,17H2,1H3,(H,29,31)
• InChIKey: KRCOANNYCLXWEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(4-oxo-3-phenyl-4H-chromen-7-yl)oxy]acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-[(4-oxo-3-phenylchromen-7-yl)oxy]acetamide

登记号

• PubChem SID: 164275977
• PubChem CID: 17571922

理论计算性质

• Acid pKa: 14.631654
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.028839
• LogD (pH = 7.4): 4.028839
• Log P: 4.028839
• 摩尔折射率: 131.9242 cm^3
• 极化性: 51.831505 Å^3
• 极化表面积: 89.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds